N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide

C23H20FN3O4 — CID 60521360

IUPACN-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide
SMILESCC(=O)c1ccc(NC(C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20FN3O4/c1-14(25-21-12-7-18(15(2)28)13-22(21)27(30)31)16-5-10-20(11-6-16)26-23(29)17-3-8-19(24)9-4-17/h3-14,25H,1-2H3,(H,26,29)
InChIKeyFGULYZJMYLDVSD-UHFFFAOYSA-N
MW421.43 g/mol
LogP5.36
Rot. Bonds7

About N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide

N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide (PubChem CID 60521360) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide
PubChem CID60521360
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC NameN-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide
SMILESCC(=O)c1ccc(NC(C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20FN3O4/c1-14(25-21-12-7-18(15(2)28)13-22(21)27(30)31)16-5-10-20(11-6-16)26-23(29)17-3-8-19(24)9-4-17/h3-14,25H,1-2H3,(H,26,29)
InChIKeyFGULYZJMYLDVSD-UHFFFAOYSA-N
XLogP5.36
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluoroanilino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 91590330
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
1-N-(4-acetylphenyl)-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049917
4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide
CID 24508455
N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide
CID 133287460
2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174
N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6034623
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 27773338
3-amino-N-(4-fluorophenyl)-4-nitrobenzamide
CID 62681564
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
4-fluoro-N-[4-[1-[2-(4-nitrophenyl)sulfanylpropanoylamino]ethyl]phenyl]benzamide
CID 60538187
4-bromo-3-nitro-N-(4-propan-2-ylphenyl)benzamide
CID 7761382

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide (CID 60521360) is N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide is CC(=O)c1ccc(NC(C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide?
The InChIKey is FGULYZJMYLDVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-14(25-21-12-7-18(15(2)28)13-22(21)27(30)31)16-5-10-20(11-6-16)26-23(29)17-3-8-19(24)9-4-17/h3-14,25H,1-2H3,(H,26,29).
What are the key properties of N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide?
N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide has a molecular weight of 421.43 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-acetyl-2-nitroanilino)ethyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 60521360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).